dimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate

C18H20ClNO10 — CID 11797609

IUPACdimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate
SMILESCOC(=O)C(CCc1cc(C(C(=O)OC)C(=O)OC)c([N+](=O)[O-])cc1Cl)C(=O)OC
InChIInChI=1S/C18H20ClNO10/c1-27-15(21)10(16(22)28-2)6-5-9-7-11(13(20(25)26)8-12(9)19)14(17(23)29-3)18(24)30-4/h7-8,10,14H,5-6H2,1-4H3
InChIKeyXEXZLGYLVCQYMF-UHFFFAOYSA-N
MW445.81 g/mol
LogP1.57
Rot. Bonds9

About dimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate

dimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate (PubChem CID 11797609) has the molecular formula C18H20ClNO10 and a molecular weight of 445.81 g/mol. Its IUPAC name is dimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate
PubChem CID11797609
Molecular FormulaC18H20ClNO10
Molecular Weight445.81 g/mol
Exact Mass445.08
IUPAC Namedimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate
SMILESCOC(=O)C(CCc1cc(C(C(=O)OC)C(=O)OC)c([N+](=O)[O-])cc1Cl)C(=O)OC
InChIInChI=1S/C18H20ClNO10/c1-27-15(21)10(16(22)28-2)6-5-9-7-11(13(20(25)26)8-12(9)19)14(17(23)29-3)18(24)30-4/h7-8,10,14H,5-6H2,1-4H3
InChIKeyXEXZLGYLVCQYMF-UHFFFAOYSA-N
XLogP1.57
TPSA148.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.81
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate
CID 170351423
dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate
CID 15390180
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate
CID 67760003
methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate
CID 107499202
dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate
CID 131637549
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
2-(2-chloro-5-methoxy-4-nitrophenyl)ethanol
CID 67469173
ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate
CID 171014313
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
methyl (2S)-2-[(4-chloro-5-fluoro-2-nitrophenyl)methyl-methylamino]propanoate
CID 148613290

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate (CID 11797609) is dimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate is COC(=O)C(CCc1cc(C(C(=O)OC)C(=O)OC)c([N+](=O)[O-])cc1Cl)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate?
The InChIKey is XEXZLGYLVCQYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO10/c1-27-15(21)10(16(22)28-2)6-5-9-7-11(13(20(25)26)8-12(9)19)14(17(23)29-3)18(24)30-4/h7-8,10,14H,5-6H2,1-4H3.
What are the key properties of dimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate?
dimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate has a molecular weight of 445.81 g/mol, XLogP of 1.57, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate is sourced from PubChem (CID 11797609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).